Experiment: 1H7Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KNB	PDB ENTRY 1KNB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		RESERVOIR: 1.5 M LI2SO4, 0.1 M HEPES PH 7.0, 7.5 MG/ML PROTEIN IN 0.02 M TRIS-HCL PH 7.0 0.001 M EDTA, 0.02 M NACL

Crystal Properties
Matthews coefficient	Solvent content
3.51	64.7

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	SAGITALLY FOCUSING 2ND CRYSTAL, MULTILAYER	2000-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.6	19.389	98.6	0.045	0.045	9	3.1		108500			29.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.69	97.9		0.331	0.331	1.9	2.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1KNB	1.6	19.96	105445	5271	98.6	0.176	0.216	RANDOM	36.9

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.6
p_special_tor	15
p_staggered_tor	12.6
p_scangle_it	7.9
p_scbond_it	6.5
p_mcangle_it	5.8
p_planar_tor	5.7
p_mcbond_it	4.9
p_multtor_nbd	0.263
p_singtor_nbd	0.182

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.6
p_special_tor	15
p_staggered_tor	12.6
p_scangle_it	7.9
p_scbond_it	6.5
p_mcangle_it	5.8
p_planar_tor	5.7
p_mcbond_it	4.9
p_multtor_nbd	0.263
p_singtor_nbd	0.182
p_chiral_restr	0.175
p_xyhbond_nbd	0.12
p_planar_d	0.037
p_angle_d	0.035
p_bond_d	0.015
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor